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0.5948 0.7116 0.8173 0.8571 0.8524 0.2777 0.8279 0.7953 0.5111 0.7879 0.6999 0.0785 0.8370 0.7681 0.4213 0.4080 0.6672 0.4133 0.7617 0.4919 0.7733 0.7906 0.8456 0.4816 0.8355 0.7340 0.8496 0.8490 0.3393 0.8545 0.3624 0.8563 0.8427 0.8552 0.7693 0.7502 0.7746 0.8063 0.5731 0.5065 0.8547 0.6769 0.8542 0.7892 0.8085 0.8398 0.5181 0.8319 0.8254 0.8411 0.7730 0.8524 0.3292 0.4656 0.4456 0.5974 0.6794 0.0883 0.5332 0.2446 0.8174 0.7176 0.7151 0.8226 0.8398 0.8422 0.5424 0.2259 0.2702 0.7620 0.3116 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 920.60223 3230.83832 3768.56631 0.99998 0.00681 -0.00069 -0.00682 0.99982 -0.01785 0.00057 0.01786 0.99984 1 0.09408 0.02681 0.02298 1.96039 0.55860 0.47889 67.39 101.92 128.93 205.43 267.19 333.28 345.30 370.06 458.36 484.26 516.86 576.81 667.30 709.84 747.65 867.58 945.47 1055.37 1082.91 1159.36 1181.88 1287.51 1310.79 1350.64 1365.73 1421.40 1480.34 1514.70 1535.39 1557.47 1566.03 1603.46 1610.76 1629.82 1640.79 1701.02 1733.93 1785.19 1833.29 1845.00 1923.63 2001.75 2022.75 2028.68 2069.98 2083.32 2137.19 2166.85 2177.01 2194.38 2219.08 2247.19 2254.04 2295.29 2352.51 2359.19 2368.74 2379.90 2408.98 2693.19 2702.09 2764.34 4587.28 4599.60 4613.55 4617.82 4633.84 4670.82 4675.40 4696.37 4754.89 4773.07 4774.01 4784.21 4796.54 4811.45 4905.74 5506.13 0.266166 0.277511 0.278455 0.228514 -496.514155 -496.502811 -496.501867 -496.551808 1.675029D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1NN=CC(CC=C1)C=C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 21.955758 13.547636 42.620720 23.317263 8 6 7 6 2 |36.858105| |12.482503|36.858105| |7.441544|12.414788|36.858105| |6.439963|7.716445|13.052976|53.358707| |5.436704|6.528345|8.030550|18.536379|53.358707| |4.025068|4.790940|5.936639|11.311702|20.687988|36.858105| |3.303066|3.910002|5.117276|8.766163|10.224979|12.499727|36.858105| |3.378255|4.150527|5.946729|8.820958|8.239256|7.272102|12.263482|36.858105| |3.766759|5.083115|7.436437|8.679231|8.021812|6.254842|7.332721|12.555638|36.858105| |4.892676|7.573491|12.521158|10.377501|8.777533|5.810676|5.615900|7.453526|14.395591|36.858105| |2.890912|3.200879|4.019044|7.055519|7.627880|7.630374|12.592973|7.537043|4.881829|4.071290|36.858105| |2.423534|2.643262|3.161680|5.212506|5.690860|5.422421|7.582436|5.378180|3.866731|3.261116|14.451657|36.858105| |17.607156|8.802998|6.694206|9.684888|8.530644|4.439867|3.501780|3.422199|3.632914|4.481669|3.125622|2.601032|0.500000| |17.526739|8.777519|6.791910|7.929214|6.250637|3.562577|3.074621|3.242275|3.558371|4.536649|2.758709|2.320895|0.301621|0.500000| |17.542995|8.820015|5.451323|6.529562|6.008793|3.443745|2.857221|2.890747|3.234566|4.078640|2.524017|2.166700|0.300990|0.301545|0.500000| |8.855967|17.566387|8.855307|9.348610|9.714767|5.245011|4.039591|4.059962|4.974915|6.946973|3.231601|2.695148|0.212185|0.172917|0.212057|0.500000| |8.857571|17.516686|8.931481|7.661728|6.642889|3.924093|3.401297|3.740986|4.754106|7.089077|2.815495|2.376616|0.173259|0.209810|0.214626|0.303565|0.500000| |6.882858|8.935394|17.501017|12.747888|7.943210|4.673680|4.359577|5.293376|6.203464|8.948345|3.664526|2.930012|0.166744|0.205784|0.141509|0.174681|0.216884|0.500000| |4.970708|5.714969|9.390013|26.013875|13.001585|7.888252|7.447442|8.028146|6.705679|6.985623|6.271635|4.374410|0.148849|0.133663|0.108364|0.143056|0.128075|0.231881|0.500000| |3.570123|4.120050|4.634636|7.986005|13.203208|17.649570|8.676882|5.437925|4.932085|4.632385|6.373326|5.164077|0.109727|0.087074|0.088164|0.130330|0.096165|0.104762|0.152607|0.500000| |2.917596|3.458927|4.252072|6.672407|7.994847|9.186654|17.537823|8.928948|6.520225|4.919755|9.032495|7.347427|0.084796|0.075084|0.071979|0.101912|0.085871|0.101512|0.147131|0.231395|0.500000| |3.493873|4.135823|6.150168|9.496889|7.744495|6.159339|8.711099|17.562404|8.841146|6.697726|7.177978|5.048220|0.098688|0.096112|0.081674|0.107398|0.103169|0.165665|0.277378|0.129199|0.175184|0.500000| |2.844581|3.402789|4.520482|6.453984|6.214743|5.483931|8.958039|17.561368|8.960743|5.653969|6.792394|5.470480|0.079576|0.076683|0.069263|0.093123|0.088024|0.116954|0.156305|0.125732|0.229294|0.308231|0.500000| |3.218651|4.226029|5.446681|6.413328|6.250338|4.994135|5.888996|8.658674|17.675802|9.288251|4.180138|3.527989|0.085581|0.084787|0.079391|0.117868|0.115278|0.133004|0.135335|0.118568|0.164194|0.178036|0.226791|0.500000| |4.627376|7.237984|8.647189|7.578403|6.862203|4.596287|4.396186|5.454681|9.288419|17.662631|3.346805|2.798522|0.113111|0.118982|0.112584|0.189587|0.221246|0.195985|0.140455|0.109203|0.113674|0.137508|0.127170|0.230038|0.500000| |3.046846|3.271454|4.153370|7.652882|7.602541|6.663807|8.625295|6.592857|4.488084|3.949336|17.647800|9.197616|0.092810|0.082134|0.072934|0.089391|0.079241|0.108436|0.200335|0.150794|0.173002|0.203398|0.159137|0.104708|0.089838|0.500000| |2.268638|2.504476|2.938482|4.662731|5.206786|5.013273|6.866907|4.977322|3.757617|3.129018|9.082803|17.691443|0.066895|0.059935|0.057027|0.071969|0.063273|0.074991|0.105206|0.140249|0.220113|0.122831|0.147006|0.098880|0.076013|0.173772|0.500000| |2.235134|2.380699|2.800312|4.581714|4.862373|4.335597|5.454306|4.308377|3.246444|2.823926|9.105769|17.716636|0.066839|0.060106|0.055848|0.066806|0.059825|0.073624|0.106253|0.116002|0.144355|0.118578|0.122123|0.082940|0.068309|0.219850|0.289137|0.500000| 496.370930 -2581.415974 947.428510 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